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commit 96715abd7bc0645b994fc4fff1c764e7bec3042e Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Thu Sep 6 12:08:34 2018 +0200 Tasks commit e43b1e2faff5ad1ec4ecd2eb99e8d86e0000a9a2 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Thu Sep 6 11:47:02 2018 +0200 Fixed print commit c498c8944b5695b953909711a2e9a542e1bc6015 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Thu Sep 6 11:11:51 2018 +0200 PT2 and shiftedBk fixed commit 965cf0361d54df096c9bfca93f9d50ecd946c198 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 18:48:59 2018 +0200 Shifted Bk multistate broken commit 87ef641b65a122fa1256605cbe098c1a0de04bc0 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 17:23:38 2018 +0200 PT2 fixed commit a2adb533bcaf96191a24ff5fcef86cd14ac00697 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 16:55:05 2018 +0200 Working on PT2 (broken) commit 33f52991b65ac42ced5521ef0e713df765268860 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 12:13:23 2018 +0200 Fixed missing argument commit 712bf75f76421880299dc65b30acfda3d531f709 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 11:42:31 2018 +0200 Fixed floating invalid in PT2 commit cf2412ebd99f9acf573a5180603611f1c3e35155 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 11:34:37 2018 +0200 n_states_diag >= n_states commit bb415435e4d9be72a285ec789c3d63046a9173e4 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 11:23:41 2018 +0200 Fixed final print commitf2d339cf7b
Merge:cfa8e1dc
52ca18c1
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:51:14 2018 +0200 Merge branch 'thesis' of ssh://github.com/garniron/quantum_package into thesis commitcfa8e1dc34
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:50:09 2018 +0200 restored relative_error commitbccad69c77
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:47:11 2018 +0200 uninitialized variable commit52ca18c152
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:47:11 2018 +0200 uninitialized variable commitba0094f5f8
Merge:093e3fd0
68458296
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:07:15 2018 +0200 merge with garniroy commit68458296dc
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 18:43:39 2018 +0200 Almost working but still broken commit9ebb88cbf3
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 18:05:00 2018 +0200 Cleaning commit873035e016
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 17:31:45 2018 +0200 Squashed commit of the following: commit 4b9c435dce0f3b3078d573e66fd32b40fca26497 Merge:74e559c8
093e3fd0
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 16:58:51 2018 +0200 Merge branch 'thesis' of git://github.com/garniron/quantum_package into garniron-thesis commit093e3fd021
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 16:13:00 2018 +0200 removed ungodly hack commit8529a0f3f6
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:57:19 2018 +0200 reduced prints in pt2_stoch commit03b8f353bd
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:41:46 2018 +0200 teeth building check for pt2_stoch commit0d91b9310a
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:35:04 2018 +0200 timestamp of first pull commit34d9fa0165
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:27:10 2018 +0200 potential numerical precision bug commit9a0f900d8c
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:09:51 2018 +0200 tests if teeth can be built commitdda0dc34df
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 17:48:04 2018 +0200 corrected pt2_find_sample commita521f0cb82
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 16:08:02 2018 +0200 tasks get by batches of Nproc commit997a5a1265
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 14:18:04 2018 +0200 buffered task_id send commit99ea7948e0
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 12:29:12 2018 +0200 unbalanced fragmentation commitabb3b7e08b
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 17:18:44 2018 +0200 overflow of pt2_J commit8df49f394b
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:58:48 2018 +0200 removed useless computation of intermediate checkpoints commit4ba5b79eb3
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:50:14 2018 +0200 dressing only sent for chosen checkpoint commita4a6a69459
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 17:01:56 2018 +0200 cumulative dot_F commit6a7f04cb79
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 16:58:07 2018 +0200 simpler purge commit168ca2f2e2
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 21:07:01 2018 +0200 task list optimized commitde4a0d0caf
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:57:03 2018 +0200 removed print commitfee31d4e3e
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:56:23 2018 +0200 dress fragmentation commit02893a419d
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 15:52:16 2018 +0200 bug in blocked search - replaced with thesis version commitbb6e073cf1
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 21:24:45 2018 +0200 ungodly hack to prevent double providing commit0609e8c627
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 20:52:05 2018 +0200 debugging commita254fdd7cf
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 15:24:07 2018 +0200 parallel bug commit2a6c1941d4
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 11:43:11 2018 +0200 corrected when relative_error=0d0 commitbac039bdf1
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:58:17 2018 +0200 relative error 1d-5 commitaae9d203ec
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:07:02 2018 +0200 potential fragmentation bug commitad69f39f99
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 20:54:58 2018 +0200 dress_zmq re-implemented commitd78f64732a
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 11:30:19 2018 +0200 pt2_stoch re-implemented commit4b9b54e19a
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Aug 28 10:24:38 2018 +0200 removed test for phase_mask_bit commit3abccca5e3
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 3 23:44:05 2018 +0200 phasemask_bit commit093e3fd021
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 16:13:00 2018 +0200 removed ungodly hack commit8529a0f3f6
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:57:19 2018 +0200 reduced prints in pt2_stoch commit03b8f353bd
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:41:46 2018 +0200 teeth building check for pt2_stoch commit0d91b9310a
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:35:04 2018 +0200 timestamp of first pull commit34d9fa0165
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:27:10 2018 +0200 potential numerical precision bug commit9a0f900d8c
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:09:51 2018 +0200 tests if teeth can be built commitdda0dc34df
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 17:48:04 2018 +0200 corrected pt2_find_sample commita521f0cb82
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 16:08:02 2018 +0200 tasks get by batches of Nproc commit997a5a1265
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 14:18:04 2018 +0200 buffered task_id send commit99ea7948e0
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 12:29:12 2018 +0200 unbalanced fragmentation commitabb3b7e08b
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 17:18:44 2018 +0200 overflow of pt2_J commit8df49f394b
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:58:48 2018 +0200 removed useless computation of intermediate checkpoints commit4ba5b79eb3
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:50:14 2018 +0200 dressing only sent for chosen checkpoint commita4a6a69459
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 17:01:56 2018 +0200 cumulative dot_F commit6a7f04cb79
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 16:58:07 2018 +0200 simpler purge commit168ca2f2e2
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 21:07:01 2018 +0200 task list optimized commitde4a0d0caf
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:57:03 2018 +0200 removed print commitfee31d4e3e
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:56:23 2018 +0200 dress fragmentation commit02893a419d
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 15:52:16 2018 +0200 bug in blocked search - replaced with thesis version commitbb6e073cf1
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 21:24:45 2018 +0200 ungodly hack to prevent double providing commit0609e8c627
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 20:52:05 2018 +0200 debugging commita254fdd7cf
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 15:24:07 2018 +0200 parallel bug commit2a6c1941d4
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 11:43:11 2018 +0200 corrected when relative_error=0d0 commitbac039bdf1
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:58:17 2018 +0200 relative error 1d-5 commitaae9d203ec
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:07:02 2018 +0200 potential fragmentation bug commitad69f39f99
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 20:54:58 2018 +0200 dress_zmq re-implemented commitd78f64732a
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 11:30:19 2018 +0200 pt2_stoch re-implemented commit4b9b54e19a
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Aug 28 10:24:38 2018 +0200 removed test for phase_mask_bit commit3abccca5e3
Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 3 23:44:05 2018 +0200 phasemask_bit
158 lines
4.6 KiB
Fortran
158 lines
4.6 KiB
Fortran
program selection_slave
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implicit none
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BEGIN_DOC
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! Helper program to compute the PT2 in distributed mode.
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END_DOC
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read_wf = .False.
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distributed_davidson = .False.
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SOFT_TOUCH read_wf distributed_davidson
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call provide_everything
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call switch_qp_run_to_master
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call run_wf
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end
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subroutine provide_everything
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context n_states_diag
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PROVIDE pt2_e0_denominator mo_tot_num N_int ci_energy mpi_master zmq_state zmq_context
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PROVIDE psi_det psi_coef
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end
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subroutine run_wf
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use f77_zmq
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implicit none
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IRP_IF MPI
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include 'mpif.h'
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IRP_ENDIF
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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double precision :: energy(N_states)
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character*(64) :: states(3)
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character*(64) :: old_state
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integer :: rc, i, ierr
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double precision :: t0, t1
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integer, external :: zmq_get_dvector, zmq_get_N_det_generators
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integer, external :: zmq_get_ivector
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integer, external :: zmq_get_psi, zmq_get_N_det_selectors
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integer, external :: zmq_get_N_states_diag
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call provide_everything
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zmq_context = f77_zmq_ctx_new ()
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states(1) = 'selection'
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states(2) = 'davidson'
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states(3) = 'pt2'
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old_state = 'Waiting'
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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do
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if (mpi_master) then
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call wait_for_states(states,zmq_state,size(states))
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if (zmq_state(1:64) == old_state(1:64)) then
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call sleep(1)
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cycle
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else
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old_state(1:64) = zmq_state(1:64)
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endif
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print *, trim(zmq_state)
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endif
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IRP_IF MPI
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call MPI_BCAST (zmq_state, 128, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here, 'error in broadcast of zmq_state'
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endif
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IRP_ENDIF
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if(zmq_state(1:7) == 'Stopped') then
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exit
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endif
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if (zmq_state(1:9) == 'selection') then
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! Selection
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! ---------
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call wall_time(t0)
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if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
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if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
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if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
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psi_energy(1:N_states) = energy(1:N_states)
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TOUCH psi_energy state_average_weight threshold_selectors threshold_generators
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if (mpi_master) then
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print *, 'N_det', N_det
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print *, 'N_det_generators', N_det_generators
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print *, 'N_det_selectors', N_det_selectors
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print *, 'psi_energy', psi_energy
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print *, 'pt2_stoch_istate', pt2_stoch_istate
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print *, 'state_average_weight', state_average_weight
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endif
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call wall_time(t1)
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call write_double(6,(t1-t0),'Broadcast time')
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call run_selection_slave(0,i,energy)
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!$OMP END PARALLEL
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print *, 'Selection done'
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here, 'error in barrier'
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endif
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IRP_ENDIF
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print *, 'All selection done'
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if (N_det < 100000) then
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exit
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endif
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else if (zmq_state(1:8) == 'davidson') then
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! Davidson
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! --------
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call wall_time(t0)
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if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
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if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states_diag) == -1) cycle
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call wall_time(t1)
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if (mpi_master) then
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call write_double(6,(t1-t0),'Broadcast time')
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endif
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call omp_set_nested(.True.)
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call davidson_slave_tcp(0)
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call omp_set_nested(.False.)
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print *, 'Davidson done'
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here, 'error in barrier'
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endif
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IRP_ENDIF
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print *, 'All Davidson done'
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exit
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endif
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end do
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IRP_IF MPI
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call MPI_finalize(ierr)
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IRP_ENDIF
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end
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